GENERAL INFO

Title: 000238422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13F3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.814860374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3609 0.6818 2.8687 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5076 -83.6224 -86.0771 7.7972 -3.9404 0.8116

JOB |

Energies

Energy Value Units
SCF Done: -799.814845968 Eh
Zero-point correction 0.206184 Eh
Thermal correction to Energy 0.222651 Eh
Thermal correction to Enthalpy 0.223595 Eh
Thermal correction to Gibbs Free Energy 0.158498 Eh
Sum of electronic and zero-point Energies -799.608662 Eh
Sum of electronic and thermal Energies -799.592195 Eh
Sum of electronic and thermal Enthalpies -799.591251 Eh
Sum of electronic and thermal Free Energies -799.656348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2209 0.8919 2.8739 3.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5642 -84.8234 -86.4901 7.9318 -3.9574 0.6937

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